3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline

C16H17NO2S — CID 58241459

IUPAC3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline
SMILESO=S(=O)(CC1CNc2ccccc2C1)c1ccccc1
InChIInChI=1S/C16H17NO2S/c18-20(19,15-7-2-1-3-8-15)12-13-10-14-6-4-5-9-16(14)17-11-13/h1-9,13,17H,10-12H2
InChIKeyVYXAVKYCMPATDH-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.74
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline

3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 58241459) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID58241459
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline
SMILESO=S(=O)(CC1CNc2ccccc2C1)c1ccccc1
InChIInChI=1S/C16H17NO2S/c18-20(19,15-7-2-1-3-8-15)12-13-10-14-6-4-5-9-16(14)17-11-13/h1-9,13,17H,10-12H2
InChIKeyVYXAVKYCMPATDH-UHFFFAOYSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,2,3,4-tetrahydroquinolin-3-yl)benzenesulfonamide
CID 18177121
N-methyl-N-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)propan-2-amine
CID 106901949
3-(azetidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 105454799
(3S)-3-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 70239123
3-(4-methylpentyl)-1,2,3,4-tetrahydroquinoline
CID 106781112
3-(3-methoxypropyl)-1,2,3,4-tetrahydroquinoline
CID 76504253
(4R)-4-(benzenesulfonylmethyl)azetidin-2-one
CID 139898279
(3S)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 34181194
3-(methoxymethoxymethyl)-1,2,3,4-tetrahydroquinoline
CID 57137964
3-(3-methoxy-3-methylbutyl)-1,2,3,4-tetrahydroquinoline
CID 106777711
3-[(2,4,6-trimethylphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 106778280
3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroquinoline
CID 106778836

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline (CID 58241459) is 3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline is O=S(=O)(CC1CNc2ccccc2C1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is VYXAVKYCMPATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-20(19,15-7-2-1-3-8-15)12-13-10-14-6-4-5-9-16(14)17-11-13/h1-9,13,17H,10-12H2.
What are the key properties of 3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline?
3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 287.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 58241459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).